FMO DATABASE

FMODB ID: 8686Y

Calculation Name: 2JSX-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2JSX

Chain ID: A

ChEMBL ID:

UniProt ID: P0A9I5

Base Structure: SolutionNMR

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	95
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-590048.8951
FMO2-HF: Nuclear repulsion	552744.966427
FMO2-HF: Total energy	-37303.928672
FMO2-MP2: Total energy	-37411.927421

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-178.294	-173.947	2.422	-2.222	-4.547	-0.022

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / q_NPA : 0.901

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	0.016	-0.006	2.539	-9.681	-5.562	2.406	-2.331	-4.193	-0.021
4	A	4	ASN	0	-0.054	-0.024	3.538	5.042	5.198	0.017	0.119	-0.293	-0.001
51	A	51	GLU	-1	-0.974	-0.995	4.974	-52.040	-51.968	-0.001	-0.010	-0.061	0.000
5	A	5	TRP	0	0.000	0.008	6.158	1.095	1.095	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.014	0.015	8.608	2.374	2.374	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.059	0.037	12.355	-0.099	-0.099	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.060	-0.034	15.233	0.910	0.910	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.001	0.008	18.430	0.073	0.073	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.029	0.014	21.753	0.247	0.247	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.026	0.001	24.466	0.205	0.205	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.009	-0.005	26.469	0.144	0.144	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.028	-0.004	29.128	0.157	0.157	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.023	-0.003	32.349	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.916	0.945	34.355	8.522	8.522	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.033	-0.002	37.141	-0.145	-0.145	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.961	-0.968	38.939	-7.919	-7.919	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.808	0.891	34.185	9.171	9.171	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.033	0.031	33.225	-0.300	-0.300	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.024	0.028	32.787	-0.359	-0.359	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.876	-0.928	32.317	-9.428	-9.428	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.034	-0.006	29.683	-0.358	-0.358	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.015	-0.027	28.451	-0.451	-0.451	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.029	-0.031	27.279	-0.467	-0.467	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.054	-0.028	26.774	-0.502	-0.502	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.010	0.000	24.337	-0.470	-0.470	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.037	-0.034	22.673	-1.153	-1.153	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.030	0.003	22.049	-0.333	-0.333	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.033	-0.019	19.833	-0.276	-0.276	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.004	-0.008	14.410	-0.323	-0.323	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.051	0.025	14.727	-0.164	-0.164	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.087	-0.027	15.375	0.397	0.397	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.783	-0.871	19.206	-13.985	-13.985	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.075	-0.044	21.675	0.332	0.332	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.003	0.012	23.944	0.284	0.284	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.036	-0.030	25.857	0.459	0.459	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.033	0.004	29.472	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.830	-0.892	32.094	-8.418	-8.418	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.023	0.000	35.264	0.026	0.026	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.047	-0.021	37.550	0.115	0.115	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.021	-0.028	37.160	0.220	0.220	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.014	0.025	36.439	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.041	-0.012	32.850	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.004	-0.003	28.886	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.043	-0.017	25.513	-0.131	-0.131	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.008	-0.001	22.340	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.015	-0.012	18.481	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.023	0.004	16.569	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.951	-0.979	13.096	-22.521	-22.521	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.028	0.006	11.313	-0.503	-0.503	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.843	-0.914	7.379	-28.560	-28.560	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.027	-0.003	9.534	1.181	1.181	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.944	-0.968	12.883	-18.915	-18.915	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.014	0.004	10.581	0.222	0.222	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.017	0.001	13.046	1.159	1.159	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.004	0.004	15.134	1.296	1.296	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.015	0.001	14.324	-0.183	-0.183	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.034	-0.020	15.268	0.860	0.860	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.002	-0.014	17.994	1.108	1.108	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.961	-0.981	20.795	-12.875	-12.875	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.001	0.016	21.030	1.022	1.022	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.005	-0.011	21.605	0.680	0.680	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.898	0.943	24.173	12.451	12.451	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.055	-0.030	25.622	0.820	0.820	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.023	0.013	26.558	0.341	0.341	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.832	-0.903	29.270	-8.596	-8.596	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.011	-0.026	33.090	0.033	0.033	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.006	-0.002	28.721	0.217	0.217	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.089	-0.038	32.154	0.259	0.259	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.013	-0.014	31.827	0.083	0.083	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.012	0.009	25.154	-0.075	-0.075	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.035	-0.008	27.723	0.026	0.026	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.009	0.000	20.524	-0.095	-0.095	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.045	-0.025	23.380	0.322	0.322	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.027	-0.005	16.761	0.043	0.043	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.025	-0.020	21.431	-0.309	-0.309	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.037	-0.020	19.581	-0.604	-0.604	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.047	-0.024	23.085	0.419	0.419	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.905	-0.955	24.267	-10.835	-10.835	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.857	-0.942	21.358	-14.071	-14.071	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.030	0.014	24.729	0.028	0.028	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.056	-0.032	26.845	0.271	0.271	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.927	-0.968	25.805	-10.501	-10.501	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.929	-0.963	27.849	-8.806	-8.806	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.101	-0.066	29.861	0.380	0.380	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.034	0.007	25.970	-0.236	-0.236	0.000	0.000	0.000	0.000
88	A	88	ARG	1	1.005	0.999	18.555	13.768	13.768	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.023	-0.024	21.815	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.033	0.025	20.020	-1.015	-1.015	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.013	-0.003	17.301	0.542	0.542	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.005	0.010	16.705	-0.692	-0.692	0.000	0.000	0.000	0.000
93	A	93	HIS	1	0.802	0.882	17.734	14.384	14.384	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.020	-0.001	19.475	-0.461	-0.461	0.000	0.000	0.000	0.000
95	A	95	HIS	-1	-0.876	-0.904	21.508	-12.706	-12.706	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)